1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene

C31H55BrO11 — CID 54771674

IUPAC1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
SMILESCOCCOCCOCCOCCOc1cc(COCCCCCCBr)cc(OCCOCCOCCOCCOC)c1
InChIInChI=1S/C31H55BrO11/c1-33-9-11-35-13-15-37-17-19-39-21-23-42-30-25-29(28-41-8-6-4-3-5-7-32)26-31(27-30)43-24-22-40-20-18-38-16-14-36-12-10-34-2/h25-27H,3-24,28H2,1-2H3
InChIKeyNMYJHKYGOBBLPW-UHFFFAOYSA-N
MW683.67 g/mol
LogP4.31
Rot. Bonds34

About 1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene

1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene (PubChem CID 54771674) has the molecular formula C31H55BrO11 and a molecular weight of 683.67 g/mol. Its IUPAC name is 1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene.

Molecular Properties

Compound Name1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
PubChem CID54771674
Molecular FormulaC31H55BrO11
Molecular Weight683.67 g/mol
Exact Mass682.29
IUPAC Name1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
SMILESCOCCOCCOCCOCCOc1cc(COCCCCCCBr)cc(OCCOCCOCCOCCOC)c1
InChIInChI=1S/C31H55BrO11/c1-33-9-11-35-13-15-37-17-19-39-21-23-42-30-25-29(28-41-8-6-4-3-5-7-32)26-31(27-30)43-24-22-40-20-18-38-16-14-36-12-10-34-2/h25-27H,3-24,28H2,1-2H3
InChIKeyNMYJHKYGOBBLPW-UHFFFAOYSA-N
XLogP4.31
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.67
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(9-bromononoxymethyl)-3-methoxybenzene
CID 105343271
1-(bromomethyl)-3-methoxy-5-(2-methoxyethoxymethyl)benzene
CID 58005605
4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene
CID 23045318
1-bromo-10-(2-methoxyethoxymethoxy)decane
CID 53253255
1-bromo-3-(2-methoxyethoxy)propane
CID 15636133
1-hexoxy-4-(2-methoxyethoxymethyl)benzene
CID 90322136
(3-dodecoxy-5-octadecoxyphenyl)methyl 4-bromobutanoate
CID 166142824
(3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate
CID 166142956
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
1,8-bis(2-methoxyethoxy)octane
CID 143118909
3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid
CID 11193481
1-(3-bromopropoxy)-3,5-dimethoxybenzene
CID 12959383

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene?
The IUPAC name of 1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene (CID 54771674) is 1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene.
What is the SMILES notation for 1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene?
The canonical SMILES for 1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene is COCCOCCOCCOCCOc1cc(COCCCCCCBr)cc(OCCOCCOCCOCCOC)c1.
What is the InChIKey of 1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene?
The InChIKey is NMYJHKYGOBBLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55BrO11/c1-33-9-11-35-13-15-37-17-19-39-21-23-42-30-25-29(28-41-8-6-4-3-5-7-32)26-31(27-30)43-24-22-40-20-18-38-16-14-36-12-10-34-2/h25-27H,3-24,28H2,1-2H3.
What are the key properties of 1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene?
1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene has a molecular weight of 683.67 g/mol, XLogP of 4.31, 34 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene is sourced from PubChem (CID 54771674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).